N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine

C13H14N2 — CID 137097310

IUPACN-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine
SMILESC(=N/CCc1ccccc1)\c1ccc[nH]1
InChIInChI=1S/C13H14N2/c1-2-5-12(6-3-1)8-10-14-11-13-7-4-9-15-13/h1-7,9,11,15H,8,10H2/b14-11+
InChIKeyLTCTYXQPSIBVGY-SDNWHVSQSA-N
MW198.27 g/mol
LogP2.68
Rot. Bonds4

About N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine

N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine (PubChem CID 137097310) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine.

Molecular Properties

Compound NameN-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine
PubChem CID137097310
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC NameN-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine
SMILESC(=N/CCc1ccccc1)\c1ccc[nH]1
InChIInChI=1S/C13H14N2/c1-2-5-12(6-3-1)8-10-14-11-13-7-4-9-15-13/h1-7,9,11,15H,8,10H2/b14-11+
InChIKeyLTCTYXQPSIBVGY-SDNWHVSQSA-N
XLogP2.68
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine?
The IUPAC name of N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine (CID 137097310) is N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine.
What is the SMILES notation for N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine?
The canonical SMILES for N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine is C(=N/CCc1ccccc1)\c1ccc[nH]1.
What is the InChIKey of N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine?
The InChIKey is LTCTYXQPSIBVGY-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H14N2/c1-2-5-12(6-3-1)8-10-14-11-13-7-4-9-15-13/h1-7,9,11,15H,8,10H2/b14-11+.
What are the key properties of N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine?
N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine has a molecular weight of 198.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine is sourced from PubChem (CID 137097310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).